Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H 1 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 305.22576099999986 AuxInfo=1/0/N:18,19,16,17,14,15,13,9,10,11,12,8,4,5,6,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,17.4,18.1/rA:31nSS1P4O1O1OONC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s9;s4s8s9;s5s8s10;s1s8;s9;s10;s14;s15s16;s6;s7;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.4915,-.9398,1.5862;-3.4268,1.6335,.817;-2.0822,.4459,.1591;.5566,-1.2792,-2.022;1.7661,-1.0065,2.3688;-2.4617,-.3979,-1.1576;-.6758,1.0723,-.2899;.8847,-1.343,.2673;2.38,-.1071,-.9464;2.7526,-.023,.383;1.1683,-.9552,-1.0439;1.7922,-.8175,1.1862;-.315,-2.005,.6568;3.0905,.5315,-1.94;3.8519,.708,.7796;4.2001,1.276,-1.5516;4.5738,1.3631,-.2134;-3.7441,-1.0027,-1.256;-.6415,2.1415,-1.2333;-.7936,-2.4127,-.2302;-.0982,-2.8193,1.3476;2.795,.4552,-2.9778;4.1367,.7711,1.8211;4.784,1.7959,-2.2993;5.4412,1.9505,.0564;-3.7884,-1.4868,-2.2283;-4.538,-.2589,-1.1791;-3.8896,-1.7533,-.4755;-.92,1.7935,-2.228;.3833,2.5043,-1.2527;-1.3064,2.9507,-.9278; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1069 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 790 ENuc 1992.6915024848 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.648e-06 Time for diagonalization 0.235 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.362 sec 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 305.22576099999986 AuxInfo=1/0/N:18,19,16,17,14,15,13,9,10,11,12,8,4,5,6,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,17.4,18.1/rA:31nSS1P4O1O1OONC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s9;s4s8s9;s5s8s10;s1s8;s9;s10;s14;s15s16;s6;s7;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.4915,-.9398,1.5862;-3.4268,1.6335,.817;-2.0822,.4459,.1591;.5566,-1.2792,-2.022;1.7661,-1.0065,2.3688;-2.4617,-.3979,-1.1576;-.6758,1.0723,-.2899;.8847,-1.343,.2673;2.38,-.1071,-.9464;2.7526,-.023,.383;1.1683,-.9552,-1.0439;1.7922,-.8175,1.1862;-.315,-2.005,.6568;3.0905,.5315,-1.94;3.8519,.708,.7796;4.2001,1.276,-1.5516;4.5738,1.3631,-.2134;-3.7441,-1.0027,-1.256;-.6415,2.1415,-1.2333;-.7936,-2.4127,-.2302;-.0982,-2.8193,1.3476;2.795,.4552,-2.9778;4.1367,.7711,1.8211;4.784,1.7959,-2.2993;5.4412,1.9505,.0564;-3.7884,-1.4868,-2.2283;-4.538,-.2589,-1.1791;-3.8896,-1.7533,-.4755;-.92,1.7935,-2.228;.3833,2.5043,-1.2527;-1.3064,2.9507,-.9278; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 305.22576099999986 AuxInfo=1/0/N:18,19,16,17,14,15,13,9,10,11,12,8,4,5,6,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,17.4,18.1/rA:31nSS1P4O1O1OONC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s9;s4s8s9;s5s8s10;s1s8;s9;s10;s14;s15s16;s6;s7;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.4915,-.9398,1.5862;-3.4268,1.6335,.817;-2.0822,.4459,.1591;.5566,-1.2792,-2.022;1.7661,-1.0065,2.3688;-2.4617,-.3979,-1.1576;-.6758,1.0723,-.2899;.8847,-1.343,.2673;2.38,-.1071,-.9464;2.7526,-.023,.383;1.1683,-.9552,-1.0439;1.7922,-.8175,1.1862;-.315,-2.005,.6568;3.0905,.5315,-1.94;3.8519,.708,.7796;4.2001,1.276,-1.5516;4.5738,1.3631,-.2134;-3.7441,-1.0027,-1.256;-.6415,2.1415,-1.2333;-.7936,-2.4127,-.2302;-.0982,-2.8193,1.3476;2.795,.4552,-2.9778;4.1367,.7711,1.8211;4.784,1.7959,-2.2993;5.4412,1.9505,.0564;-3.7884,-1.4868,-2.2283;-4.538,-.2589,-1.1791;-3.8896,-1.7533,-.4755;-.92,1.7935,-2.228;.3833,2.5043,-1.2527;-1.3064,2.9507,-.9278; -1920.00180566 1992.69150248 -3912.69330814 -6604.36476920 2691.67146105 -3834.78700734 1914.78520168 2.00272438 81.999921868425 81.999921868425 163.999843736850 -128.579821603833 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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35.2495 35.4940 35.9111 35.9945 36.1064 36.3149 36.5487 37.0104 37.2631 37.5751 37.7113 37.9571 38.0115 38.2860 38.4004 38.5544 38.9040 39.1315 39.2882 39.3886 39.5301 39.9597 40.1949 40.3769 40.6371 40.9616 41.0220 41.2165 41.4091 41.6627 41.9043 42.1178 42.1802 42.4084 42.5844 42.6107 42.8199 43.0113 43.1136 43.4936 43.5542 43.7374 43.9219 44.0658 44.3161 44.4747 44.5644 44.7564 44.9370 45.2251 45.4228 45.5062 45.6144 45.8829 46.0717 46.1123 46.2976 46.5597 46.7516 46.9742 47.0827 47.4858 47.8141 47.9607 48.0011 48.2092 48.4544 48.6588 48.8535 48.8974 49.0869 49.1798 49.3033 49.6445 49.6866 50.0887 50.5349 50.6713 50.9573 51.3512 51.6215 51.8866 52.1668 52.5478 52.8276 53.1837 53.4883 53.7039 53.8394 54.1465 54.1978 54.3322 54.7165 54.9086 54.9653 55.4043 55.5673 55.8140 56.0197 56.0934 56.4031 56.7130 57.0359 57.3196 57.6466 57.9100 58.2531 58.7806 59.1045 59.1616 59.4363 59.8398 60.0767 60.4780 61.1642 61.2910 61.8927 62.0675 62.2309 62.4642 62.7510 63.1055 63.4653 63.9671 64.2080 64.4752 64.6414 65.0837 65.3525 65.5082 65.7311 66.1671 66.4538 66.8443 67.0157 67.2132 67.2983 67.5677 68.2825 68.4658 69.1574 69.4583 69.5764 69.9047 70.1235 70.4729 70.9098 71.3863 71.7854 72.1710 72.5607 72.6621 73.0468 73.2455 73.3952 73.7235 74.2403 74.7435 75.0485 75.5371 75.6292 75.6594 75.7459 76.3624 76.5200 76.7174 76.7973 77.2797 77.4242 77.7012 77.8141 78.3771 78.4709 78.7271 78.8058 78.9793 79.3286 79.6022 79.8498 79.9406 80.2868 80.7489 80.8926 81.1968 81.2889 81.5646 81.7533 81.9656 82.0658 82.2594 82.5590 82.5870 82.7335 82.8450 82.9956 83.7285 83.8351 84.0115 84.1444 84.2474 84.3624 84.6024 84.8347 85.0840 85.2509 85.3310 85.6962 86.0431 86.2731 86.5881 86.8070 86.9754 87.1751 87.5207 87.8082 87.9562 88.2036 88.2975 88.4769 88.6939 88.7635 88.9026 89.0669 89.3240 89.7471 89.8232 90.1769 90.2573 90.3436 90.9205 91.4277 91.8367 92.0017 92.3111 92.4205 92.6685 92.7971 93.0548 93.0913 93.3048 93.5774 93.7733 94.0831 94.1136 94.3184 94.5579 94.7474 94.9907 95.2488 95.5190 95.9417 96.1981 96.7092 97.0505 97.1008 97.3840 97.4280 97.4909 97.6671 97.9230 97.9995 98.3812 98.6152 98.8287 99.3915 99.5944 99.9483 100.2548 100.3670 100.6641 100.8231 101.0352 101.3163 101.3453 101.7689 101.8405 102.1027 102.1934 102.5186 102.7532 102.9803 103.3108 103.3529 103.6996 104.4349 104.5154 105.2471 105.5725 105.8173 106.0182 106.2798 106.4807 106.8040 106.9224 107.2040 107.3370 107.5407 107.8475 107.9365 108.1134 108.3264 109.0842 109.2559 109.6919 109.9738 110.6105 111.1537 111.4501 111.5344 112.1728 112.3802 112.6743 112.8630 113.3369 113.4251 113.4836 113.7862 113.9724 114.1789 114.7146 115.2065 115.2596 115.5642 116.1767 116.3999 116.6506 116.7267 117.0466 117.1366 117.5921 117.7663 118.0984 118.2442 118.4260 118.7952 118.8961 119.3467 119.3953 119.9394 120.4127 120.6507 121.3757 122.0009 122.3114 123.4504 123.4982 124.2886 124.4476 124.8700 125.5273 125.6300 126.0982 126.1881 126.4132 126.8247 127.0263 127.6321 128.2354 129.2461 129.8348 130.2001 130.6568 130.9775 131.8974 132.6677 132.7610 132.8244 133.0388 133.2014 133.9748 134.4498 134.8474 135.3794 136.4719 136.6408 136.7333 137.0256 137.1513 137.3245 137.6245 138.6703 138.8528 139.1191 139.4711 139.6925 140.0343 140.3323 141.4150 141.8199 141.8980 142.2166 142.6121 142.7891 143.4842 143.7526 144.0851 144.5483 144.9902 145.1999 145.7697 146.0311 146.2280 146.4249 146.5621 146.8119 146.8595 146.9846 147.1960 147.3402 147.5507 147.7551 147.9434 148.7113 149.1582 150.1983 150.9964 151.2621 151.7242 151.8136 152.6479 153.2251 153.5064 154.3850 154.5160 154.6744 154.8780 155.1011 155.3066 155.5889 156.7283 156.8855 157.7834 159.9215 160.1306 160.4664 161.4960 162.3121 163.1045 163.3538 163.7853 164.2481 165.8985 166.1040 166.6558 167.6902 168.7445 168.9357 169.0220 170.2058 170.5451 172.0202 172.5252 173.0224 175.9864 176.8274 177.0687 178.2014 178.6195 182.1097 182.5344 182.7833 183.1982 183.4370 184.7956 185.4312 186.3164 186.7518 187.3969 187.6034 187.7010 188.1417 188.4574 189.1309 189.4308 189.6712 190.2335 190.9262 191.6261 191.8753 194.1039 194.8175 196.2487 197.0547 197.2110 197.6196 198.3109 199.7294 201.5995 202.0094 211.7062 219.1872 229.7095 246.1810 246.8023 247.8539 255.8262 259.9696 260.8927 431.6647 524.9128 528.6241 619.0688 631.5423 633.1179 634.6311 636.6935 641.3390 642.4266 642.8748 644.0640 647.6095 658.5771 901.5142 1199.8768 1200.8795 1201.5441 1202.3202 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H -0.101743 -0.365873 0.578131 -0.307659 -0.307358 -0.299308 -0.312693 -0.076439 -0.051731 -0.034474 0.219091 0.282408 -0.088594 -0.134164 -0.106059 -0.087755 -0.094155 -0.127404 -0.137428 0.141417 0.148790 0.144865 0.147082 0.135621 0.135640 0.121416 0.117617 0.101716 0.128346 0.106572 0.124126 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H 16.1017 16.3659 14.4219 8.3077 8.3074 8.2993 8.3127 7.0764 6.0517 6.0345 5.7809 5.7176 6.0886 6.1342 6.1061 6.0878 6.0942 6.1274 6.1374 0.8586 0.8512 0.8551 0.8529 0.8644 0.8644 0.8786 0.8824 0.8983 0.8717 0.8934 0.8759 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1017 -0.3659 0.5781 -0.3077 -0.3074 -0.2993 -0.3127 -0.0764 -0.0517 -0.0345 0.2191 0.2824 -0.0886 -0.1342 -0.1061 -0.0878 -0.0942 -0.1274 -0.1374 0.1414 0.1488 0.1449 0.1471 0.1356 0.1356 0.1214 0.1176 0.1017 0.1283 0.1066 0.1241 2.2880 2.1130 5.4493 2.2032 2.2116 2.0739 2.0968 3.1023 3.5876 3.6615 4.2637 4.2458 3.9495 3.9995 4.0173 3.9263 3.9309 3.8718 3.8577 1.0181 0.9961 1.0093 1.0059 0.9989 0.9991 0.9895 1.0064 0.9930 0.9893 0.9888 1.0079 2.2880 2.1130 5.4493 2.2032 2.2116 2.0739 2.0968 3.1023 3.5876 3.6615 4.2637 4.2458 3.9495 3.9995 4.0173 3.9263 3.9309 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